(R)-4-((3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethylhexadecahydro-1H-cycl

Introduction

CAS No. :	459789-99-2	MDL No. :	MFCD16621104
Formula :	C26H44O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZXERDUOLZKYMJM-ZWECCWDJSA-N
M.W :	420.63	Pubchem ID :	447715
Synonyms :	INT-747;6-ECDCA;Ocaliva.;6-Ethylchenodeoxycholic acid	Chemical Name :	(R)-4-((3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid

Physicochemical Properties

Num. heavy atoms :	30
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.96
Num. rotatable bonds :	5
Num. H-bond acceptors :	4.0
Num. H-bond donors :	3.0
Molar Refractivity :	122.22
TPSA :	77.76 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.12 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.58
Log Po/w (XLOGP3) :	3.87
Log Po/w (WLOGP) :	5.11
Log Po/w (MLOGP) :	4.29
Log Po/w (SILICOS-IT) :	3.94
Consensus Log Po/w :	4.16

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-4.56
Solubility :	0.0117 mg/ml ; 0.0000278 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.2
Solubility :	0.00265 mg/ml ; 0.00000631 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.67
Solubility :	0.0906 mg/ml ; 0.000215 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	5.23

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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